[1-(4-chloro-3-fluorophenyl)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl] 2,2,2-trifluoroacetate

C21H12Cl2F7N3O2 — CID 87648588

About [1-(4-chloro-3-fluorophenyl)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl] 2,2,2-trifluoroacetate

[1-(4-chloro-3-fluorophenyl)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl] 2,2,2-trifluoroacetate (PubChem CID 87648588) has the molecular formula C21H12Cl2F7N3O2 and a molecular weight of 542.24 g/mol. Its IUPAC name is [1-(4-chloro-3-fluorophenyl)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-(4-chloro-3-fluorophenyl)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl] 2,2,2-trifluoroacetate
• PubChem CID: 87648588
• Molecular Formula: C21H12Cl2F7N3O2
• Molecular Weight: 542.24 g/mol
• Exact Mass: 541.02
• IUPAC Name: [1-(4-chloro-3-fluorophenyl)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl] 2,2,2-trifluoroacetate
• SMILES: O=C(OC(CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1ccc(Cl)c(F)c1)C(F)(F)F
• InChI: InChI=1S/C21H12Cl2F7N3O2/c22-13-4-2-11(6-15(13)24)17(35-19(34)21(28,29)30)8-31-18-7-16(32-9-33-18)10-1-3-12(14(23)5-10)20(25,26)27/h1-7,9,17H,8H2,(H,31,32,33)
• InChIKey: NTARSKGBEMEFPZ-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.24
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-3-fluorophenyl)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-(4-chloro-3-fluorophenyl)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl] 2,2,2-trifluoroacetate (CID 87648588) is [1-(4-chloro-3-fluorophenyl)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-(4-chloro-3-fluorophenyl)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-(4-chloro-3-fluorophenyl)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl] 2,2,2-trifluoroacetate is O=C(OC(CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1ccc(Cl)c(F)c1)C(F)(F)F.

What is the InChIKey of [1-(4-chloro-3-fluorophenyl)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl] 2,2,2-trifluoroacetate?

The InChIKey is NTARSKGBEMEFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2F7N3O2/c22-13-4-2-11(6-15(13)24)17(35-19(34)21(28,29)30)8-31-18-7-16(32-9-33-18)10-1-3-12(14(23)5-10)20(25,26)27/h1-7,9,17H,8H2,(H,31,32,33).

What are the key properties of [1-(4-chloro-3-fluorophenyl)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl] 2,2,2-trifluoroacetate?

[1-(4-chloro-3-fluorophenyl)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl] 2,2,2-trifluoroacetate has a molecular weight of 542.24 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-chloro-3-fluorophenyl)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87648588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).